N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 723122
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O2/c26-20(21-11-10-19-22-16-8-4-5-9-17(16)23-19)18-12-14(24-25-18)13-27-15-6-2-1-3-7-15/h1-9,12H,10-11,13H2,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: OGXGBTZXYXNGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3185394
• LogD (pH = 7.4): 2.5334256
• Log P: 2.54531
• 摩尔折射率: 101.8513 cm^3
• 极化性: 39.678646 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7